5-(4-methoxypiperidin-1-yl)-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 632240
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: c12c(nn(c1CCC(C2)N1CCC(CC1)OC)CCC)C(=O)O
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N1CCC(CC1)OC)C(=O)O
• InChI: InChI=1S/C17H27N3O3/c1-3-8-20-15-5-4-12(11-14(15)16(18-20)17(21)22)19-9-6-13(23-2)7-10-19/h12-13H,3-11H2,1-2H3,(H,21,22)
• InChIKey: URNKWUJFHIQTHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methoxypiperidin-1-yl)-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 5-(4-methoxypiperidin-1-yl)-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 5-(4-methoxypiperidin-1-yl)-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9125285
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.90812683
• LogD (pH = 7.4): -0.91693556
• Log P: -0.90776235
• 摩尔折射率: 100.5037 cm^3
• 极化性: 33.965023 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.57
• LOG S: -2.88
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5